Navigation

HEAS Data Platform · Materials Science Database

Li3PuCl8

Alexandria ALEX

Alex-ID: agm005997333 · Space group: R-3m (#166)

Basic Information

Formula
Li3PuCl8
Alex-ID
agm005997333
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
328.83
ų
Cell a
7.7085
Å
Cell b
7.7109
Å
Cell c
7.8489
Å
α angle
120.22
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PuCl8
Li
3.00 · 25.0%
Pu
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-1.9452
eV/atom
Corrected total energy
-53.4462
eV
Raw total energy
-53.4462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
10.1430
Total magnetisation
2.9807
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

Li2PuCl6 LiCl5 LiCl

Computed at

2023-09-08 08:52:33.107486

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997333).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005997333
data_agm005997333
_cell_length_a     7.70845
_cell_length_b     7.71092
_cell_length_c     7.84893
_cell_angle_alpha  120.22141
_cell_angle_beta   89.99997
_cell_angle_gamma  119.98949
_cell_volume       328.83425
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.27984 0.55967 0.84309 1.00000
  Cl2 Cl 0.72016 0.44033 0.15691 1.00000
  Cl3 Cl 0.23066 0.99703 0.76940 1.00000
  Cl4 Cl 0.76638 0.99704 0.76940 1.00000
  Cl5 Cl 0.76661 0.53323 0.76985 1.00000
  Cl6 Cl 0.23339 0.46677 0.23015 1.00000
  Cl7 Cl 0.23362 0.00296 0.23060 1.00000
  Cl8 Cl 0.76934 0.00296 0.23060 1.00000
Get direct link